| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:32:12 UTC |
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| Update Date | 2016-11-09 01:14:19 UTC |
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| Accession Number | CHEM011063 |
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| Identification |
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| Common Name | Butanedioic acid, sulfo-, 1,4-dicyclohexyl ester, sodium salt |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HPV EPA Chemicals
- OECD HPV Chemicals
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Sodium 1,4-bis(cyclohexyloxy)-1,4-dioxobutane-2-sulfonic acid | Generator | | Sodium 1,4-bis(cyclohexyloxy)-1,4-dioxobutane-2-sulphonate | Generator | | Sodium 1,4-bis(cyclohexyloxy)-1,4-dioxobutane-2-sulphonic acid | Generator |
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| Chemical Formula | C16H25NaO7S |
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| Average Molecular Mass | 384.420 g/mol |
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| Monoisotopic Mass | 384.122 g/mol |
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| CAS Registry Number | 23386-52-9 |
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| IUPAC Name | sodium 1,4-bis(cyclohexyloxy)-1,4-dioxobutane-2-sulfonate |
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| Traditional Name | sodium 1,4-bis(cyclohexyloxy)-1,4-dioxobutane-2-sulfonate |
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| SMILES | [Na+].[O-]S(=O)(=O)C(CC(=O)OC1CCCCC1)C(=O)OC1CCCCC1 |
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| InChI Identifier | InChI=1S/C16H26O7S.Na/c17-15(22-12-7-3-1-4-8-12)11-14(24(19,20)21)16(18)23-13-9-5-2-6-10-13;/h12-14H,1-11H2,(H,19,20,21);/q;+1/p-1 |
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| InChI Key | UELAIMNOXLAYRW-UHFFFAOYSA-M |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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| Kingdom | Organic compounds |
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| Super Class | Lipids and lipid-like molecules |
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| Class | Fatty Acyls |
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| Sub Class | Fatty acid esters |
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| Direct Parent | Fatty acid esters |
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| Alternative Parents | |
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| Substituents | - Fatty acid ester
- Dicarboxylic acid or derivatives
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Organosulfonic acid
- Sulfonyl
- Alkanesulfonic acid
- Carboxylic acid ester
- Carboxylic acid derivative
- Organic alkali metal salt
- Carbonyl group
- Organosulfur compound
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Organic salt
- Organic sodium salt
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-007a-3898000000-bb31c72e0af101fae2ff | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f89-3940000000-d2f7e0ddc13e028a139e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kai-9801000000-e71deed1cb9a43152019 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01qa-7096000000-494a7a90e64771ced9e3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-7190000000-cac4fdf89c492bf013d9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-33e01f78095df3953568 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 3034353 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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